N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H26FN3O2S2 — CID 59208537

IUPACN-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(F)cc1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1
InChIInChI=1S/C28H26FN3O2S2/c29-21-9-7-19(8-10-21)23-5-1-2-6-24(23)30-27(33)25-18-36-28(31-25)20-13-15-32(16-14-20)26(35)12-11-22-4-3-17-34-22/h1-10,17-18,20H,11-16H2,(H,30,33)
InChIKeyMLTBINADMARRBM-UHFFFAOYSA-N
MW519.67 g/mol
LogP6.93
Rot. Bonds7

About N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208537) has the molecular formula C28H26FN3O2S2 and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59208537
Molecular FormulaC28H26FN3O2S2
Molecular Weight519.67 g/mol
Exact Mass519.15
IUPAC NameN-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(F)cc1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1
InChIInChI=1S/C28H26FN3O2S2/c29-21-9-7-19(8-10-21)23-5-1-2-6-24(23)30-27(33)25-18-36-28(31-25)20-13-15-32(16-14-20)26(35)12-11-22-4-3-17-34-22/h1-10,17-18,20H,11-16H2,(H,30,33)
InChIKeyMLTBINADMARRBM-UHFFFAOYSA-N
XLogP6.93
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208537) is N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1ccc(F)cc1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1.
What is the InChIKey of N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MLTBINADMARRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S2/c29-21-9-7-19(8-10-21)23-5-1-2-6-24(23)30-27(33)25-18-36-28(31-25)20-13-15-32(16-14-20)26(35)12-11-22-4-3-17-34-22/h1-10,17-18,20H,11-16H2,(H,30,33).
What are the key properties of N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).